============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 15 0.900 -22.615 -2.500 0.065 -99.200 -91.000 TRP 19 1.040 -16.559 -0.902 -3.837 -99.200 -91.000 TRP6 19 1.020 -16.626 0.993 -2.373 -99.200 -91.000 PHE 25 1.000 -12.461 6.064 -16.216 -99.200 -91.000 PHE 26 1.000 -17.739 8.818 -12.724 -99.200 -91.000 TYR 30 0.840 -8.217 17.735 -15.299 -99.200 -91.000 PHE 32 1.000 -12.193 13.104 -7.635 -99.200 -91.000 PHE 33 1.000 -5.450 18.645 -6.906 -99.200 -91.000 HIS 35 0.900 -16.232 19.301 -8.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA3 SER 23 H 0.00 -0.01 0.11 -0.55 8.46 8.01 2rlfA3 SER 23 HA 0.00 -0.01 0.15 -0.75 4.49 3.88 2rlfA3 SER 23 HB2 0.00 0.01 0.12 -0.04 3.95 4.03 2rlfA3 SER 23 HB3 0.00 0.01 0.06 -0.04 3.93 3.95 2rlfA3 ASP 24 H 0.00 0.02 -0.02 -0.55 8.40 7.86 2rlfA3 ASP 24 HA 0.00 0.22 0.69 -0.75 4.63 4.79 2rlfA3 ASP 24 HB2 0.00 -0.03 0.10 -0.04 2.71 2.75 2rlfA3 ASP 24 HB3 0.00 -0.05 0.21 -0.04 2.70 2.81 2rlfA3 PRO 25 HA 0.00 0.03 0.36 -0.51 4.44 4.32 2rlfA3 PRO 25 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 2rlfA3 PRO 25 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2rlfA3 PRO 25 HG2 0.00 0.11 0.02 -0.04 2.03 2.13 2rlfA3 PRO 25 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2rlfA3 PRO 25 HD2 0.00 0.21 0.02 -0.04 3.68 3.87 2rlfA3 PRO 25 HD3 0.00 0.08 -0.08 -0.04 3.65 3.61 2rlfA3 LEU 26 H 0.00 0.03 -1.10 -0.55 8.37 6.75 2rlfA3 LEU 26 HA 0.00 0.06 0.32 -0.75 4.35 3.98 2rlfA3 LEU 26 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2rlfA3 LEU 26 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 2rlfA3 LEU 26 HG 0.00 -0.01 -0.13 -0.04 1.64 1.46 2rlfA3 LEU 26 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 2rlfA3 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 2rlfA3 VAL 27 H 0.00 0.39 -0.09 -0.55 8.24 8.00 2rlfA3 VAL 27 HA 0.00 0.08 0.50 -0.75 4.13 3.96 2rlfA3 VAL 27 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 2rlfA3 VAL 27 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2rlfA3 VAL 27 HG23 0.00 0.03 0.06 -0.04 0.95 1.01 2rlfA3 VAL 28 H 0.00 0.07 -0.14 -0.55 8.24 7.62 2rlfA3 VAL 28 HA 0.01 0.02 0.37 -0.75 4.13 3.77 2rlfA3 VAL 28 HB 0.00 0.10 0.23 -0.04 2.12 2.41 2rlfA3 VAL 28 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2rlfA3 VAL 28 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2rlfA3 ALA 29 H 0.01 0.63 -0.18 -0.55 8.40 8.31 2rlfA3 ALA 29 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2rlfA3 ALA 29 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2rlfA3 ALA 30 H 0.01 0.37 -0.25 -0.55 8.40 7.98 2rlfA3 ALA 30 HA 0.01 0.01 0.48 -0.75 4.34 4.09 2rlfA3 ALA 30 HB3 0.01 0.02 0.18 -0.04 1.41 1.58 2rlfA3 SER 31 H 0.01 0.71 0.10 -0.55 8.46 8.73 2rlfA3 SER 31 HA 0.01 0.00 0.40 -0.75 4.49 4.15 2rlfA3 SER 31 HB2 0.01 0.06 0.04 -0.04 3.95 4.01 2rlfA3 SER 31 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2rlfA3 ILE 32 H 0.01 0.49 -0.36 -0.55 8.25 7.84 2rlfA3 ILE 32 HA 0.02 0.01 0.50 -0.75 4.18 3.96 2rlfA3 ILE 32 HB 0.01 0.11 0.19 -0.04 1.89 2.16 2rlfA3 ILE 32 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 2rlfA3 ILE 32 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 2rlfA3 ILE 32 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2rlfA3 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2rlfA3 ILE 33 H 0.02 0.66 -0.05 -0.55 8.25 8.33 2rlfA3 ILE 33 HA 0.03 -0.03 0.43 -0.75 4.18 3.86 2rlfA3 ILE 33 HB 0.02 0.16 0.27 -0.04 1.89 2.30 2rlfA3 ILE 33 HG12 0.01 -0.07 0.08 -0.04 1.49 1.47 2rlfA3 ILE 33 HG13 0.01 0.07 0.15 -0.04 1.21 1.41 2rlfA3 ILE 33 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.87 2rlfA3 ILE 33 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 2rlfA3 GLY 34 H 0.03 0.47 -0.36 -0.55 8.43 8.02 2rlfA3 GLY 34 HA2 0.06 0.02 0.49 -0.51 4.01 4.06 2rlfA3 GLY 34 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2rlfA3 ILE 35 H 0.03 0.50 -0.03 -0.55 8.25 8.20 2rlfA3 ILE 35 HA 0.04 -0.02 0.43 -0.75 4.18 3.87 2rlfA3 ILE 35 HB 0.03 0.10 0.21 -0.04 1.89 2.18 2rlfA3 ILE 35 HG12 0.02 -0.05 0.07 -0.04 1.49 1.49 2rlfA3 ILE 35 HG13 0.02 0.16 0.14 -0.04 1.21 1.49 2rlfA3 ILE 35 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.90 2rlfA3 ILE 35 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2rlfA3 LEU 36 H 0.05 0.45 -0.52 -0.55 8.37 7.80 2rlfA3 LEU 36 HA 0.05 0.03 0.48 -0.75 4.35 4.16 2rlfA3 LEU 36 HB2 0.03 0.16 0.18 -0.04 1.64 1.97 2rlfA3 LEU 36 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 2rlfA3 LEU 36 HG 0.02 -0.01 -0.00 -0.04 1.64 1.61 2rlfA3 LEU 36 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2rlfA3 LEU 36 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2rlfA3 HIS 37 H 0.13 0.51 0.12 -0.55 8.41 8.63 2rlfA3 HIS 37 HA 0.07 -0.02 0.37 -0.75 4.63 4.29 2rlfA3 HIS 37 HB2 0.02 0.09 0.21 -0.04 3.26 3.54 2rlfA3 HIS 37 HB3 0.01 0.04 0.07 -0.04 3.20 3.28 2rlfA3 HIS 37 HD2 -0.01 0.00 0.03 -0.04 6.97 6.94 2rlfA3 HIS 37 HE1 0.10 0.00 0.03 -0.04 7.75 7.83 2rlfA3 LEU 38 H 0.13 0.47 -0.50 -0.55 8.37 7.92 2rlfA3 LEU 38 HA 0.11 -0.00 0.43 -0.75 4.35 4.14 2rlfA3 LEU 38 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 2rlfA3 LEU 38 HB3 0.07 0.04 0.18 -0.04 1.64 1.89 2rlfA3 LEU 38 HG 0.08 0.00 -0.22 -0.04 1.64 1.47 2rlfA3 LEU 38 HD13 0.06 -0.02 0.00 -0.04 0.93 0.93 2rlfA3 LEU 38 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2rlfA3 ILE 39 H 0.09 0.50 0.09 -0.55 8.25 8.38 2rlfA3 ILE 39 HA 0.08 -0.04 0.36 -0.75 4.18 3.83 2rlfA3 ILE 39 HB 0.06 0.20 0.26 -0.04 1.89 2.37 2rlfA3 ILE 39 HG12 0.05 -0.05 0.08 -0.04 1.49 1.53 2rlfA3 ILE 39 HG13 0.05 -0.02 0.15 -0.04 1.21 1.35 2rlfA3 ILE 39 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.82 2rlfA3 ILE 39 HD13 0.04 -0.01 0.04 -0.04 0.88 0.90 2rlfA3 LEU 40 H 0.14 0.66 -0.56 -0.55 8.37 8.06 2rlfA3 LEU 40 HA 0.07 -0.02 0.42 -0.75 4.35 4.06 2rlfA3 LEU 40 HB2 0.15 0.16 0.07 -0.04 1.64 1.98 2rlfA3 LEU 40 HB3 0.18 -0.02 0.01 -0.04 1.64 1.76 2rlfA3 LEU 40 HG 0.04 -0.01 -0.03 -0.04 1.64 1.59 2rlfA3 LEU 40 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2rlfA3 LEU 40 HD23 0.02 -0.01 0.00 -0.04 0.89 0.85 2rlfA3 TRP 41 H 0.40 0.69 0.13 -0.55 7.97 8.65 2rlfA3 TRP 41 HA 0.06 -0.03 0.41 -0.75 4.62 4.31 2rlfA3 TRP 41 HB2 0.07 0.05 0.21 -0.04 3.23 3.52 2rlfA3 TRP 41 HB3 0.03 0.05 0.18 -0.04 3.23 3.45 2rlfA3 TRP 41 HD1 0.01 0.00 -0.12 -0.04 7.22 7.07 2rlfA3 TRP 41 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 2rlfA3 TRP 41 HE3 0.09 0.01 0.04 -0.04 7.59 7.69 2rlfA3 TRP 41 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2rlfA3 TRP 41 HZ3 0.04 -0.01 0.01 -0.04 7.13 7.13 2rlfA3 TRP 41 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2rlfA3 ILE 42 H 0.21 0.52 -0.25 -0.55 8.25 8.18 2rlfA3 ILE 42 HA -0.02 0.01 0.38 -0.75 4.18 3.80 2rlfA3 ILE 42 HB 0.07 0.11 0.02 -0.04 1.89 2.05 2rlfA3 ILE 42 HG12 0.19 -0.05 -0.04 -0.04 1.49 1.55 2rlfA3 ILE 42 HG13 0.16 0.22 -0.07 -0.04 1.21 1.48 2rlfA3 ILE 42 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.91 2rlfA3 ILE 42 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.86 2rlfA3 LEU 43 H 0.04 0.44 -0.32 -0.55 8.37 7.98 2rlfA3 LEU 43 HA 0.02 -0.03 0.46 -0.75 4.35 4.04 2rlfA3 LEU 43 HB2 0.03 0.19 0.30 -0.04 1.64 2.12 2rlfA3 LEU 43 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.69 2rlfA3 LEU 43 HG 0.01 -0.05 0.02 -0.04 1.64 1.57 2rlfA3 LEU 43 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 2rlfA3 LEU 43 HD23 0.03 0.01 0.04 -0.04 0.89 0.92 2rlfA3 ASP 44 H -0.13 0.50 -0.08 -0.55 8.40 8.15 2rlfA3 ASP 44 HA -0.18 0.05 0.60 -0.75 4.63 4.35 2rlfA3 ASP 44 HB2 -0.31 0.09 0.15 -0.04 2.71 2.59 2rlfA3 ASP 44 HB3 -0.32 -0.02 0.04 -0.04 2.70 2.36 2rlfA3 ARG 45 H -0.25 0.36 -0.27 -0.55 8.46 7.74 2rlfA3 ARG 45 HA -0.16 0.13 0.68 -0.75 4.34 4.23 2rlfA3 ARG 45 HB2 -0.35 0.16 0.12 -0.04 1.90 1.79 2rlfA3 ARG 45 HB3 -0.12 -0.05 0.05 -0.04 1.80 1.64 2rlfA3 ARG 45 HG2 -0.40 -0.06 -0.01 -0.04 1.67 1.15 2rlfA3 ARG 45 HG3 -0.25 -0.00 0.03 -0.04 1.67 1.40 2rlfA3 ARG 45 HD2 -0.56 0.04 -0.33 -0.04 3.22 2.32 2rlfA3 ARG 45 HD3 -1.21 0.25 0.02 -0.04 3.22 2.24 2rlfA3 LEU 46 H 0.01 0.30 -0.47 -0.55 8.37 7.66 2rlfA3 LEU 46 HA 0.07 0.00 0.35 -0.75 4.35 4.03 2rlfA3 LEU 46 HB2 0.21 -0.05 0.05 -0.04 1.64 1.81 2rlfA3 LEU 46 HB3 0.15 -0.08 -0.00 -0.04 1.64 1.67 2rlfA3 LEU 46 HG 0.05 0.25 0.27 -0.04 1.64 2.17 2rlfA3 LEU 46 HD13 0.09 -0.02 0.08 -0.04 0.93 1.04 2rlfA3 LEU 46 HD23 0.05 -0.03 0.04 -0.04 0.89 0.92 2rlfA3 PHE 47 H 0.17 -0.16 -0.66 -0.55 8.34 7.13 2rlfA3 PHE 47 HA 0.01 0.07 0.30 -0.75 4.62 4.24 2rlfA3 PHE 47 HB2 -0.01 0.08 0.30 -0.04 3.15 3.47 2rlfA3 PHE 47 HB3 -0.02 -0.08 -0.49 -0.04 3.06 2.43 2rlfA3 PHE 47 HD2 -0.12 0.02 -0.09 -0.04 7.28 7.06 2rlfA3 PHE 47 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.14 2rlfA3 PHE 47 HZ -0.07 -0.03 -0.03 -0.04 7.32 7.15 2rlfA3 PHE 48 H 0.22 -0.10 -0.01 -0.55 8.34 7.89 2rlfA3 PHE 48 HA -0.36 -0.05 0.37 -0.75 4.62 3.82 2rlfA3 PHE 48 HB2 -0.10 0.17 0.25 -0.04 3.15 3.43 2rlfA3 PHE 48 HB3 -0.08 0.02 0.11 -0.04 3.06 3.08 2rlfA3 PHE 48 HD2 -0.02 0.00 0.04 -0.04 7.28 7.26 2rlfA3 PHE 48 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 2rlfA3 PHE 48 HZ 0.01 -0.02 0.00 -0.04 7.32 7.27 2rlfA3 LYS 49 H -0.67 0.03 0.22 -0.55 8.42 7.44 2rlfA3 LYS 49 HA -0.14 0.16 0.72 -0.75 4.32 4.31 2rlfA3 LYS 49 HB2 -0.28 0.18 -0.18 -0.04 1.87 1.54 2rlfA3 LYS 49 HB3 -0.30 -0.10 0.21 -0.04 1.79 1.56 2rlfA3 LYS 49 HG2 -0.10 -0.05 0.08 -0.04 1.46 1.35 2rlfA3 LYS 49 HG3 -0.15 0.02 0.06 -0.04 1.46 1.34 2rlfA3 LYS 49 HD2 -0.13 0.16 0.07 -0.04 1.69 1.75 2rlfA3 LYS 49 HD3 -0.09 0.01 -0.00 -0.04 1.68 1.56 2rlfA3 LYS 49 HE2 -0.15 -0.02 -0.02 -0.04 2.99 2.76 2rlfA3 LYS 49 HE3 -0.08 0.02 -0.00 -0.04 2.99 2.88 2rlfA3 SER 50 H -0.13 0.12 0.13 -0.55 8.46 8.03 2rlfA3 SER 50 HA -0.00 -0.04 0.47 -0.75 4.49 4.16 2rlfA3 SER 50 HB2 -0.02 0.02 -0.36 -0.04 3.95 3.55 2rlfA3 SER 50 HB3 0.08 0.01 0.17 -0.04 3.93 4.15 2rlfA3 ILE 51 H 0.00 0.08 0.21 -0.55 8.25 7.99 2rlfA3 ILE 51 HA -0.11 0.28 0.81 -0.75 4.18 4.41 2rlfA3 ILE 51 HB -0.12 -0.03 0.14 -0.04 1.89 1.83 2rlfA3 ILE 51 HG12 -0.17 0.08 -0.02 -0.04 1.49 1.34 2rlfA3 ILE 51 HG13 -0.14 -0.07 -0.19 -0.04 1.21 0.77 2rlfA3 ILE 51 HG23 -0.28 0.02 -0.07 -0.04 0.93 0.56 2rlfA3 ILE 51 HD13 -0.09 0.01 0.00 -0.04 0.88 0.76 2rlfA3 TYR 52 H 0.11 0.04 0.16 -0.55 8.29 8.05 2rlfA3 TYR 52 HA -0.09 0.10 0.43 -0.75 4.56 4.24 2rlfA3 TYR 52 HB2 -0.04 0.07 0.13 -0.04 3.06 3.19 2rlfA3 TYR 52 HB3 -0.02 -0.05 0.18 -0.04 2.98 3.05 2rlfA3 TYR 52 HD2 0.05 -0.04 0.01 -0.04 7.15 7.12 2rlfA3 TYR 52 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 2rlfA3 ARG 53 H -0.12 0.04 -0.42 -0.55 8.46 7.41 2rlfA3 ARG 53 HA -0.80 0.08 0.36 -0.75 4.34 3.23 2rlfA3 ARG 53 HB2 0.04 0.11 0.00 -0.04 1.90 2.00 2rlfA3 ARG 53 HB3 -0.14 0.07 -0.07 -0.04 1.80 1.62 2rlfA3 ARG 53 HG2 -0.25 0.03 -0.01 -0.04 1.67 1.41 2rlfA3 ARG 53 HG3 -0.14 -0.12 -0.01 -0.04 1.67 1.36 2rlfA3 ARG 53 HD2 -0.00 0.12 -0.00 -0.04 3.22 3.30 2rlfA3 ARG 53 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2rlfA3 PHE 54 H 0.41 0.15 -0.35 -0.55 8.34 8.01 2rlfA3 PHE 54 HA -0.02 0.06 0.39 -0.75 4.62 4.30 2rlfA3 PHE 54 HB2 0.12 0.10 0.17 -0.04 3.15 3.50 2rlfA3 PHE 54 HB3 0.10 -0.03 0.04 -0.04 3.06 3.13 2rlfA3 PHE 54 HD2 -0.04 -0.06 0.04 -0.04 7.28 7.18 2rlfA3 PHE 54 HE2 -0.05 0.08 0.01 -0.04 7.38 7.38 2rlfA3 PHE 54 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 2rlfA3 PHE 55 H 0.38 0.28 -0.43 -0.55 8.34 8.01 2rlfA3 PHE 55 HA 0.08 0.05 0.53 -0.75 4.62 4.52 2rlfA3 PHE 55 HB2 0.09 0.04 0.24 -0.04 3.15 3.48 2rlfA3 PHE 55 HB3 0.08 0.02 0.04 -0.04 3.06 3.17 2rlfA3 PHE 55 HD2 0.09 -0.01 -0.08 -0.04 7.28 7.24 2rlfA3 PHE 55 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 2rlfA3 PHE 55 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.28 2rlfA3 GLU 56 H 0.17 0.42 0.13 -0.55 8.60 8.77 2rlfA3 GLU 56 HA 0.10 0.06 0.33 -0.75 4.29 4.03 2rlfA3 GLU 56 HB2 0.07 -0.00 0.15 -0.04 2.09 2.27 2rlfA3 GLU 56 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.90 2rlfA3 GLU 56 HG2 0.17 -0.05 0.01 -0.04 2.34 2.43 2rlfA3 GLU 56 HG3 0.08 0.08 0.09 -0.04 2.34 2.56 2rlfA3 HIS 57 H 0.07 0.21 -0.84 -0.55 8.41 7.31 2rlfA3 HIS 57 HA -0.06 -0.02 0.36 -0.75 4.63 4.15 2rlfA3 HIS 57 HB2 -0.16 0.03 0.06 -0.04 3.26 3.15 2rlfA3 HIS 57 HB3 -0.13 -0.01 0.12 -0.04 3.20 3.14 2rlfA3 HIS 57 HD2 -0.12 -0.04 -0.04 -0.04 6.97 6.73 2rlfA3 HIS 57 HE1 -0.07 -0.04 -0.07 -0.04 7.75 7.53 2rlfA3 GLY 58 H 0.14 0.45 -0.01 -0.55 8.43 8.46 2rlfA3 GLY 58 HA2 0.11 -0.05 0.39 -0.51 4.01 3.95 2rlfA3 GLY 58 HA3 0.02 -0.04 0.38 -0.51 4.01 3.86 2rlfA3 LEU 59 H -0.02 0.41 -0.05 -0.55 8.37 8.16 2rlfA3 LEU 59 HA -0.03 -0.05 0.46 -0.75 4.35 3.97 2rlfA3 LEU 59 HB2 -0.01 0.02 0.05 -0.04 1.64 1.67 2rlfA3 LEU 59 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 2rlfA3 LEU 59 HG -0.07 -0.04 -0.02 -0.04 1.64 1.48 2rlfA3 LEU 59 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 2rlfA3 LEU 59 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2rlfA3 LYS 60 H -0.03 0.13 0.20 -0.55 8.42 8.17 2rlfA3 LYS 60 HA -0.06 0.18 0.16 -0.75 4.32 3.85 2rlfA3 LYS 60 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.83 2rlfA3 LYS 60 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.76 2rlfA3 LYS 60 HG2 -0.06 -0.05 0.07 -0.04 1.46 1.37 2rlfA3 LYS 60 HG3 -0.07 0.27 0.12 -0.04 1.46 1.74 2rlfA3 LYS 60 HD2 -0.03 -0.01 0.13 -0.04 1.69 1.74 2rlfA3 LYS 60 HD3 -0.03 -0.07 0.07 -0.04 1.68 1.61 2rlfA3 LYS 60 HE2 -0.02 -0.06 0.06 -0.04 2.99 2.92 2rlfA3 LYS 60 HE3 -0.04 -0.05 0.05 -0.04 2.99 2.91